GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF30
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496420
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -860.075648086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8742 0.8128 2.1936 5.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6191 -53.2711 -68.8477 6.8251 -4.8738 -2.9145

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Energies

Energy Value Units
SCF Done: -860.075648086 Eh
Zero-point correction 0.185026 Eh
Thermal correction to Energy 0.205630 Eh
Thermal correction to Enthalpy 0.206574 Eh
Thermal correction to Gibbs Free Energy 0.135554 Eh
Sum of electronic and zero-point Energies -859.890622 Eh
Sum of electronic and thermal Energies -859.870018 Eh
Sum of electronic and thermal Enthalpies -859.869074 Eh
Sum of electronic and thermal Free Energies -859.940094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8742 0.8128 2.1936 5.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6191 -53.2711 -68.8477 6.8251 -4.8738 -2.9145

JOB |

Energies

Energy Value Units
SCF Done: -860.075648086 Eh

Energy Value Units
HF -860.0756481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8742 0.8128 2.1936 5.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6191 -53.2711 -68.8477 6.8251 -4.8738 -2.9145

JOB |

Energies

Energy Value Units
SCF Done: -860.075648086 Eh

Energy Value Units
HF -860.0756481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8742 0.8128 2.1936 5.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6191 -53.2711 -68.8477 6.8251 -4.8738 -2.9145

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -860.116242617 Eh

Energy Value Units
HF -860.1162426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1366 0.7339 2.2657 5.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4334 -52.7840 -68.0742 6.4781 -4.6759 -2.8968

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